EMNPD

NPs Basic Information
NPs Species Source
NPs Content
NPs Biological Activity
NPs Physi-Chem Properties
NPs ADMET Properties
Similar NPs and Drugs

NPs Basic Information

Download MOL File	Name	Clionasterol
	Molecular Formula	C29H50O
	IUPAC Name*	(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
	SMILES	CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C
	InChI	InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21+,23+,24+,25-,26+,27+,28+,29-/m1/s1
	InChIKey	KZJWDPNRJALLNS-FBZNIEFRSA-N
	Synonyms	Clionasterol; GAMMA-SITOSTEROL; 83-47-6; beta-Dihydrofucosterol; 22,23-Dihydroporiferasterol; (3beta,24S)-Stigmast-5-en-3-ol; Poriferast-5-en-3beta-ol; Phytosterol; .gamma.-Sitosterol; 24beta-Ethylcholesterol; .beta.-Dihydrofucosterol; 24.beta.-Ethylcholesterol; Fucosterol, .beta.-dihydro-; Stigmast-5-en-3-ol, (3.beta.,24S)-; 5LI01C78DD; 24S-Ethylcholest-5-en-3.beta.-ol; Stigmast-5-en-3.beta.-ol, (24S)-; Stigmast-5-en-3beta-ol; Stigmasterol, 22,23-dihydro-; .beta.-Sitosterin; .beta.-Sitosterol; (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol; 24.alpha.-Ethylcholesterol; Stigmast-5-en-3.beta.-ol; UNII-5LI01C78DD; g-Sitosterol; Stigmast-5-en-3-ol, (3.beta.)-; b-Dihydrofucosterol; EINECS 201-481-1; 24b-Ethylcholesterol; Stigmast-5-en-3-ol, (3beta,24S)-; bmse000477; SCHEMBL219424; 24b-Ethylcholest-5-en-3b-ol; 24S-Ethylcholest-5-en-3b-ol; .GAMMA.-SITOSTEROL [MI]; (24S)-stigmast-5-en-3beta-ol; 24S-Ethylcholest-5-en-3beta-ol; CHEBI:132823; 24-ethylcholest-5-en-3 beta-ol; DTXSID801015721; AMY22316; ZINC6393492; 24beta-Ethyl-5-cholesten-3beta-ol; LMST01040122; AKOS025401337; 24.beta.-Ethyl-5-cholesten-3.beta.-ol; AC-11107; AC-34227; (24S)-STIGMAST-5-EN-3.BETA.-OL; (3.BETA.,24S)-STIGMAST-5-EN-3-OL; C19654; 24.BETA.-ETHYLCHOLEST-5-EN-3.BETA.-OL; Q27262523; 8295076E-C876-4B41-ADF5-02A644EEA34F
	CAS	83-47-6
	PubChem CID	457801
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Steroids and steroid deri Subclass: Stigmastanes and derivati Direct Parent: Stigmastanes and derivati	ClassyFire Version 1.0 PMID:27867422

NPs Species Source

	Endophyte ID	Endophyte Name	Family	Genus	Taxonomy ID	GenBank ID	Closest GenBank ID	Reference
	Endophyte ID	Endophyte Name	Family	Genus	Taxonomy ID	GenBank ID	Closest GenBank ID	Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.

**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

	Bioactivity Name	Target ID	Target Name	Target Type	Target Organism	Target Organism ID	Potency of Bioactivity	Activity Type	Value	Unit	Endophyte ID	Endophyte Name
	Bioactivity Name	Target ID	Target Name	Target Type	Target Organism	Target Organism ID	Potency of Bioactivity	Activity Type	Value	Unit	Endophyte ID	Endophyte Name

NPs Physi-Chem Properties

Molecular Weight:	414.7	ALogp:	9.3
HBD:	1	HBA:	1
Rotatable Bonds:	6	Lipinski's rule of five:	Rejected
Polar Surface Area:	20.2	Aromatic Rings:	4
Heavy Atoms:	30	QED Weighted:	0.416

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.624	MDCK Permeability:	0.00001030
Pgp-inhibitor:	0.968	Pgp-substrate:	0.168
Human Intestinal Absorption (HIA):	0.002	20% Bioavailability (F20%):	0.983
30% Bioavailability (F30%):	0.121

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.272	Plasma Protein Binding (PPB):	92.90%
Volume Distribution (VD):	1.713	Fu:	1.22%

ADMET: Metabolism

CYP1A2-inhibitor:	0.089	CYP1A2-substrate:	0.491
CYP2C19-inhibitor:	0.119	CYP2C19-substrate:	0.908
CYP2C9-inhibitor:	0.245	CYP2C9-substrate:	0.165
CYP2D6-inhibitor:	0.108	CYP2D6-substrate:	0.518
CYP3A4-inhibitor:	0.523	CYP3A4-substrate:	0.743

ADMET: Excretion

Clearance (CL):

8.085

Half-life (T1/2):

0.037

ADMET: Toxicity

hERG Blockers:	0.913	Human Hepatotoxicity (H-HT):	0.14
Drug-inuced Liver Injury (DILI):	0.666	AMES Toxicity:	0.003
Rat Oral Acute Toxicity:	0.004	Maximum Recommended Daily Dose:	0.273
Skin Sensitization:	0.962	Carcinogencity:	0.2
Eye Corrosion:	0.932	Eye Irritation:	0.72
Respiratory Toxicity:	0.598

*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs					Similar Drugs
NPs ID	NPs 2D Structure	Similarity Score			TTD ID	Drug 2D Structure	Similarity Score
ENC001008		1.000			D0Y7LD		1.000
ENC000961		0.852			D0B4RU		0.581
ENC000125		0.809			D0K0EK		0.495
ENC001647		0.794			D0M4WA		0.422
ENC001545		0.729			D0G3SH		0.416
ENC001170		0.708			D03ZTE		0.416
ENC004758		0.698			D02STN		0.398
ENC005239		0.694			D06XMU		0.392
ENC001769		0.675			D0K5WS		0.364
ENC001475		0.657			D07BSQ		0.361

*Note: the compound similarity was calculated by RDKIT.